2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide

C25H20ClN5O2S — CID 11960451

IUPAC2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
SMILESCN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C25H20ClN5O2S/c1-31(21-12-8-18(16-27)9-13-21)17-19-6-10-20(11-7-19)24-25(29-15-14-28-24)30-34(32,33)23-5-3-2-4-22(23)26/h2-15H,17H2,1H3,(H,29,30)
InChIKeyKMGXJGSTDDYGEW-UHFFFAOYSA-N
MW489.99 g/mol
LogP5.11
Rot. Bonds7

About 2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide

2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide (PubChem CID 11960451) has the molecular formula C25H20ClN5O2S and a molecular weight of 489.99 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
PubChem CID11960451
Molecular FormulaC25H20ClN5O2S
Molecular Weight489.99 g/mol
Exact Mass489.10
IUPAC Name2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide
SMILESCN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C25H20ClN5O2S/c1-31(21-12-8-18(16-27)9-13-21)17-19-6-10-20(11-7-19)24-25(29-15-14-28-24)30-34(32,33)23-5-3-2-4-22(23)26/h2-15H,17H2,1H3,(H,29,30)
InChIKeyKMGXJGSTDDYGEW-UHFFFAOYSA-N
XLogP5.11
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.99
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide (CID 11960451) is 2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide is CN(Cc1ccc(-c2nccnc2NS(=O)(=O)c2ccccc2Cl)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
The InChIKey is KMGXJGSTDDYGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O2S/c1-31(21-12-8-18(16-27)9-13-21)17-19-6-10-20(11-7-19)24-25(29-15-14-28-24)30-34(32,33)23-5-3-2-4-22(23)26/h2-15H,17H2,1H3,(H,29,30).
What are the key properties of 2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide?
2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide has a molecular weight of 489.99 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-[(4-cyano-N-methylanilino)methyl]phenyl]pyrazin-2-yl]benzenesulfonamide is sourced from PubChem (CID 11960451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).